2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone

C33H36N4O8 — CID 90921949

About 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone

2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone (PubChem CID 90921949) has the molecular formula C33H36N4O8 and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone.

Molecular Properties

• Compound Name: 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone
• PubChem CID: 90921949
• Molecular Formula: C33H36N4O8
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.25
• IUPAC Name: 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone
• SMILES: CC(=O)c1ccccc1.CN[C@H]1CN(C(=O)CO)c2ccccc2N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)C1=O
• InChI: InChI=1S/C25H28N4O7.C8H8O/c1-26-18-12-28(22(32)14-30)19-9-5-6-10-20(19)29(24(18)34)13-21(31)27-17-11-23(33)36-25(17)35-15-16-7-3-2-4-8-16;1-7(9)8-5-3-2-4-6-8/h2-10,17-18,25-26,30H,11-15H2,1H3,(H,27,31);2-6H,1H3/t17-,18-,25?;/m0./s1
• InChIKey: GMIJWTLHNAZFEJ-GTVMPEOASA-N
• XLogP: 1.81
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone?

The IUPAC name of 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone (CID 90921949) is 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone.

What is the SMILES notation for 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone?

The canonical SMILES for 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone is CC(=O)c1ccccc1.CN[C@H]1CN(C(=O)CO)c2ccccc2N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)C1=O.

What is the InChIKey of 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone?

The InChIKey is GMIJWTLHNAZFEJ-GTVMPEOASA-N. The full InChI is InChI=1S/C25H28N4O7.C8H8O/c1-26-18-12-28(22(32)14-30)19-9-5-6-10-20(19)29(24(18)34)13-21(31)27-17-11-23(33)36-25(17)35-15-16-7-3-2-4-8-16;1-7(9)8-5-3-2-4-6-8/h2-10,17-18,25-26,30H,11-15H2,1H3,(H,27,31);2-6H,1H3/t17-,18-,25?;/m0./s1.

What are the key properties of 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone?

2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone has a molecular weight of 616.67 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone is sourced from PubChem (CID 90921949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).